Accuracy and tractability of a kriging model of intramolecular polarizable multipolar electrostatics and its application to histidine

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Polarisable multipolar electrostatics from the machine learning method Kriging: an application to alanine

(2012) Matthew J. L. Mills et al.   THEORETICAL CHEMISTRY ACCOUNTS

Evaluating CHARMM Additive and Drude Polarizable Force Fields Through QM/MM Computations of the Vibrational Stark Effect

(2011) Ashley L. Ringer et al.   BIOPHYSICAL JOURNAL

Accurate Intermolecular Potentials with Physically Grounded Electrostatics

(2011) Maxim Tafipolsky et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Many-body exchange-repulsion in polarizable molecular mechanics. I. orbital-based approximations and applications to hydrated metal cation complexes

(2011) Robin Chaudret et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Dipole preserving and polarization consistent charges

(2011) Peng Zhang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

(2011) Garold Murdachaew et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Aqueous Imidazole Solutions: A Structural Perspective from Simulations with High-Rank Electrostatic Multipole Moments

(2011) Steven Y. Liem et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A simple, efficient polarizable molecular model for liquid carbon tetrachloride

(2011) Anna-Pitschna E. Kunz et al.   MOLECULAR PHYSICS

Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging

(2011) Matthew J.L. Mills et al.   Computational and Theoretical Chemistry

A water potential based on multipole moments trained by machine learning — Reducing maximum energy errors

(2010) Glenn I. Hawe et al.   CANADIAN JOURNAL OF CHEMISTRY

Convergence of the multipole expansion for 1,2 Coulomb interactions: The modified multipole shifting algorithm

(2010) C. J. F. Solano et al.   JOURNAL OF CHEMICAL PHYSICS

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

(2010) Sarah L. Price et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Geometrically faithful homeomorphisms between the electron density and the bare nuclear potential

(2009) Paul L. A. Popelier et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions

(2009) Fabien Archambault et al.   Journal of Chemical Theory and Computation

Dynamically Polarizable Water Potential Based on Multipole Moments Trained by Machine Learning

(2009) Chris M. Handley et al.   Journal of Chemical Theory and Computation

Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning

(2009) Chris M. Handley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

Properties and 3D Structure of Liquid Water:  A Perspective from a High-Rank Multipolar Electrostatic Potential

(2008) Steven Y. Liem et al.   Journal of Chemical Theory and Computation

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley et al.   Journal of Chemical Theory and Computation

Constructing Sobol Sequences with Better Two-Dimensional Projections

(2008) Stephen Joe et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING